(1R,2R,4S,7S,8S,11R,12R,14S,17R,18S)-1-hydroxy-2,7,11,14-tetramethyl-17-propan-2-yl-3-oxapentacyclo[10.7.0.02,4.04,8.014,18]nonadecan-16-one
PubChem CID: 10548340
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,4S,7S,8S,11R,12R,14S,17R,18S)-1-hydroxy-2,7,11,14-tetramethyl-17-propan-2-yl-3-oxapentacyclo[10.7.0.02,4.04,8.014,18]nonadecan-16-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C25H40O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CCWRAFQAZPWQJU-PORHJESSSA-N |
| Fcsp3 | 0.96 |
| Logs | -5.14 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.613 |
| Compound Name | (1R,2R,4S,7S,8S,11R,12R,14S,17R,18S)-1-hydroxy-2,7,11,14-tetramethyl-17-propan-2-yl-3-oxapentacyclo[10.7.0.02,4.04,8.014,18]nonadecan-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 388.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1253704 |
| Inchi | InChI=1S/C25H40O3/c1-14(2)21-19-12-24(27)18(11-22(19,5)13-20(21)26)15(3)7-8-17-16(4)9-10-25(17)23(24,6)28-25/h14-19,21,27H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,21-,22+,23-,24-,25+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@H](CC[C@@]23[C@](O3)([C@@]4([C@@H]1C[C@]5(CC(=O)[C@@H]([C@@H]5C4)C(C)C)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Consolida Oliveriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Drypetes Molunduana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lophozia Barbata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Monnina Emarginata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Polygala Fallax (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pyrus Calleryana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Wettsteinia Inversa (Plant) Rel Props:Source_db:cmaup_ingredients